CID 53230801

C10H13BN — CID 53230801

IUPAC—
SMILESCCN1C[C@@H]1c1ccccc1.[B]
InChIInChI=1S/C10H13N.B/c1-2-11-8-10(11)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;/t10-,11?;/m1./s1
InChIKeyVRJRCHUMFNLXCZ-QUUNXCOLSA-N
MW158.03 g/mol
LogP1.68
Rot. Bonds2

About CID 53230801

CID 53230801 (PubChem CID 53230801) has the molecular formula C10H13BN and a molecular weight of 158.03 g/mol.

Molecular Properties

Compound NameCID 53230801
PubChem CID53230801
Molecular FormulaC10H13BN
Molecular Weight158.03 g/mol
Exact Mass158.11
IUPAC Name—
SMILESCCN1C[C@@H]1c1ccccc1.[B]
InChIInChI=1S/C10H13N.B/c1-2-11-8-10(11)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;/t10-,11?;/m1./s1
InChIKeyVRJRCHUMFNLXCZ-QUUNXCOLSA-N
XLogP1.68
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.03
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 53230801?
The IUPAC name of CID 53230801 (CID 53230801) is not available.
What is the SMILES notation for CID 53230801?
The canonical SMILES for CID 53230801 is CCN1C[C@@H]1c1ccccc1.[B].
What is the InChIKey of CID 53230801?
The InChIKey is VRJRCHUMFNLXCZ-QUUNXCOLSA-N. The full InChI is InChI=1S/C10H13N.B/c1-2-11-8-10(11)9-6-4-3-5-7-9;/h3-7,10H,2,8H2,1H3;/t10-,11?;/m1./s1.
What are the key properties of CID 53230801?
CID 53230801 has a molecular weight of 158.03 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53230801 is sourced from PubChem (CID 53230801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).